Broflanilide_CONF47_gas

Title:	Broflanilide_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348470
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H14BrF11N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

55
Broflanilide_CONF47_gas
C	-0.700516	-8.657159	1.397570
C	0.541119	-8.038568	1.382558
C	0.689686	-6.802587	0.770654
C	-0.404122	-6.173714	0.198894
C	-1.653651	-6.784824	0.222398
C	-1.790024	-8.040604	0.805043
H	-0.817843	-9.627309	1.861741
H	1.394616	-8.523781	1.837359
H	1.660034	-6.325713	0.737383
H	-0.272635	-5.216877	-0.288672
H	-2.753188	-8.533402	0.790392
C	-2.852784	-6.190681	-0.440073
O	-3.604611	-6.872263	-1.099866
N	-3.063317	-4.839534	-0.297557
C	-2.518892	-4.093402	0.765539
C	-1.810378	-2.926628	0.499329
C	-2.673379	-4.472080	2.091493
C	-1.276447	-2.118185	1.492552
C	-2.119483	-3.710391	3.107636
H	-3.224102	-5.374837	2.320541
C	-1.437602	-2.546603	2.811038
H	-2.233813	-4.020847	4.136668
H	-1.017933	-1.939650	3.600554
F	-1.646496	-2.609553	-0.797355
C	-0.542438	-0.823180	1.302699
O	-0.009561	-0.272912	2.235076
N	-0.520262	-0.281177	0.047038
H	-1.043404	-0.707531	-0.698175
C	0.024250	0.995335	-0.168015
C	-0.805278	2.089177	-0.421041
C	1.400364	1.207990	-0.143961
C	-0.273882	3.348076	-0.644028
C	1.936556	2.470905	-0.344919
C	1.099569	3.546534	-0.603036
H	-0.935059	4.177242	-0.839077
H	3.009378	2.587041	-0.308539
Br	2.568776	-0.229452	0.115231
C	-2.299692	1.897538	-0.433168
F	-2.673421	1.000959	-1.359354
F	-2.753206	1.461716	0.742061
F	-2.943830	3.029217	-0.713526
C	1.636220	4.948017	-0.821561
F	0.626762	5.752168	-1.283181
C	2.078795	5.580240	0.519325
F	3.083274	4.903272	1.067672
F	1.057118	5.561289	1.366155
F	2.461940	6.841580	0.363896
C	2.722199	5.010205	-1.923674
F	2.326407	4.312010	-2.981671
F	2.936509	6.258796	-2.310569
F	3.881664	4.503952	-1.504462
C	-4.191980	-4.272632	-1.026660
H	-4.098506	-4.473070	-2.091706
H	-5.138256	-4.691897	-0.681833
H	-4.217017	-3.197583	-0.875336

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.387277
C1	C6	1.385011
C1	H7	1.081856
C2	C3	1.387137
C2	H8	1.082004
C3	H9	1.081707
C3	C4	1.385210
C4	H10	1.081918
C4	C5	1.391162
C5	C6	1.391063
C5	C12	1.493249
C6	H11	1.082012
C12	O13	1.210423
C12	N14	1.374858
N14	C52	1.458372
N14	C15	1.408291
C15	C17	1.387594
C15	C16	1.390763
C16	C18	1.387499
C16	F24	1.344910
C17	H20	1.082002
C17	C19	1.385467
C18	C21	1.395678
C18	C25	1.500617
C19	H22	1.080908
C19	C21	1.381063
C21	H23	1.080671
C25	O26	1.206681
C25	N27	1.367824
N27	C29	1.404359
N27	H28	1.005384
C29	C30	1.395933
C29	C31	1.392656
C30	C32	1.384533
C30	C38	1.506700
C31	C33	1.386665
C31	Br37	1.870456
C32	C34	1.388320
C32	H35	1.078293
C33	C34	1.387137
C33	H36	1.079703
C34	C42	1.516543
C38	F40	1.332959
C38	F39	1.342143
C38	F41	1.331995
C42	C48	1.548506
C42	F43	1.370678
C42	C44	1.547111
C44	F47	1.327380
C44	F46	1.327141
C44	F45	1.329642
C48	F50	1.324612
C48	F51	1.332813
C48	F49	1.327963
C52	H53	1.087766
C52	H54	1.090929
C52	H55	1.085936

Total SCF energy

	Value	Units
Total Energy	-4893.88833818	Eh
Nuclear Repulsion	5752.74089697	Eh
Electronic Energy	-10646.62923515	Eh
One Electron Energy	-18235.94002072	Eh
Two Electron Energy	7589.31078557	Eh
Potential Energy	-9775.85675680	Eh
Kinetic Energy	4881.96841862	Eh
Virial Ratio	2.00244162
Dispersion correction	-0.032857907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.13903	48.31485	0.17582
y	-88.57806	88.19158	-0.38648
z	14.89185	-14.38156	0.51029
μ [Debye]			1.68733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4893.88833818	Eh
Final Single Point Energy	-4893.92119609
Nuclear Repulsion	5752.74089697	Eh
Dispersion correction	-0.032857907	Eh

Report data

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